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Ansgar Schuffenhauer
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2020 – today
- 2024
- [j17]Wouter Heyndrickx
, Lewis H. Mervin
MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information. J. Chem. Inf. Model. 64(7): 2331-2344 (2024) - 2023
- [c1]Martijn Oldenhof
Industry-Scale Orchestrated Federated Learning for Drug Discovery. AAAI 2023: 15576-15584 - 2022
- [i1]Martijn Oldenhof, Gergely Ács, Balázs Pejó, Ansgar Schuffenhauer, Nicholas Holway
Industry-Scale Orchestrated Federated Learning for Drug Discovery. CoRR abs/2210.08871 (2022) - 2021
- [j16]Jaak Simm, Lina Humbeck, Adam Zalewski
Splitting chemical structure data sets for federated privacy-preserving machine learning. J. Cheminformatics 13(1): 96 (2021)
2010 – 2019
- 2011
- [j15]Ramesh Hariharan, Anand Janakiraman, Ramaswamy Nilakantan, Bhupender Singh, Sajith Varghese, Gregory A. Landrum
MultiMCS: A Fast Algorithm for the Maximum Common Substructure Problem on Multiple Molecules. J. Chem. Inf. Model. 51(4): 788-806 (2011) - [j14]Thibault Varin, Ansgar Schuffenhauer, Peter Ertl
Mining for Bioactive Scaffolds with Scaffold Networks: Improved Compound Set Enrichment from Primary Screening Data. J. Chem. Inf. Model. 51(7): 1528-1538 (2011) - 2010
- [j13]Thibault Varin, Hanspeter Gubler, Christian N. Parker, Ji-Hu Zhang, Pichai Raman, Peter Ertl
Compound Set Enrichment: A Novel Approach to Analysis of Primary HTS Data. J. Chem. Inf. Model. 50(12): 2067-2078 (2010)
2000 – 2009
- 2009
- [j12]Peter Ertl
Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions. J. Cheminformatics 1: 8 (2009) - 2008
- [j11]Peter Ertl
Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries. J. Chem. Inf. Model. 48(1): 68-74 (2008) - 2007
- [j10]Ansgar Schuffenhauer, Peter Ertl
The Scaffold Tree - Visualization of the Scaffold Universe by Hierarchical Scaffold Classification. J. Chem. Inf. Model. 47(1): 47-58 (2007) - [j9]Ansgar Schuffenhauer, Nathan Brown, Peter Ertl
Clustering and Rule-Based Classifications of Chemical Structures Evaluated in the Biological Activity Space. J. Chem. Inf. Model. 47(2): 325-336 (2007) - 2006
- [j8]Jérôme Hert
New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching. J. Chem. Inf. Model. 46(2): 462-470 (2006) - [j7]Ansgar Schuffenhauer, Nathan Brown, Paul Selzer, Peter Ertl
Relationships between Molecular Complexity, Biological Activity, and Structural Diversity. J. Chem. Inf. Model. 46(2): 525-535 (2006) - [j6]Milan Ganguly, Nathan Brown, Ansgar Schuffenhauer, Peter Ertl
Introducing the Consensus Modeling Concept in Genetic Algorithms: Application to Interpretable Discriminant Analysis. J. Chem. Inf. Model. 46(5): 2110-2124 (2006) - 2004
- [j5]Jérôme Hert
Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures. J. Chem. Inf. Model. 44(3): 1177-1185 (2004) - [j4]Thomas Ott, Albert Kern, Ansgar Schuffenhauer, Maxim Popov, Pierre Acklin, Edgar Jacoby, Ruedi Stoop:
Sequential Superparamagnetic Clustering for Unbiased Classification of High-Dimensional Chemical Data. J. Chem. Inf. Model. 44(4): 1358-1364 (2004) - 2003
- [j3]Ansgar Schuffenhauer, Philipp Floersheim, Pierre Acklin, Edgar Jacoby:
Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins. J. Chem. Inf. Comput. Sci. 43(2): 391-405 (2003) - 2002
- [j2]Ansgar Schuffenhauer, Jürg Zimmermann, Ruedi Stoop, Jan-Jan van der Vyver, Steffano Lecchini, Edgar Jacoby:
An Ontology for Pharmaceutical Ligands and Its Application for in Silico Screening and Library Design. J. Chem. Inf. Comput. Sci. 42(4): 947-955 (2002) - 2000
- [j1]Ansgar Schuffenhauer, Valerie J. Gillet, Peter Willett:
Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field Descriptors. J. Chem. Inf. Comput. Sci. 40(2): 295-307 (2000)
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